Information card for entry 2015389

Structure parameters

• Common name: 7-trifluoromethylisatin
• Chemical name: 7-trifluoromethyl-1H-indole-2,3-dione
• Formula: C9 H4 F3 N O2
• Calculated formula: C9 H4 F3 N O2
• SMILES: N1C(=O)C(=O)c2cccc(C(F)(F)F)c12
• Title of publication: Hydrogen-bonded chains of rings linked by iodo‒carbonyl interactions in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin
• Authors of publication: Garden, Simon J.; Pinto, Angelo C.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o321 - o323
• a: 5.1704 ± 0.0002 Å
• b: 15.5609 ± 0.0011 Å
• c: 10.578 ± 0.0007 Å
• α: 90°
• β: 102.713 ± 0.004°
• γ: 90°
• Cell volume: 830.2 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes